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Information card for entry 1519441
Preview
| Coordinates | 1519441.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H28 O4 |
|---|---|
| Calculated formula | C28 H28 O4 |
| SMILES | [C@@]1(C(=O)c2ccccc2C1)([C@H]1c2cc(c3ccccc3)oc2CCC1)C(=O)OC(C)(C)C |
| Title of publication | Diastereodivergent organocatalysis for the asymmetric synthesis of chiral annulated furans |
| Authors of publication | Verrier, Charlie; Melchiorre, Paolo |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 7 |
| Pages of publication | 4242 |
| a | 22.183 ± 0.011 Å |
| b | 7.95 ± 0.003 Å |
| c | 15.744 ± 0.008 Å |
| α | 90° |
| β | 122.929 ± 0.005° |
| γ | 90° |
| Cell volume | 2330.5 ± 1.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0497 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519441.cif |
| 214153 | 2019-03-18 | cif/1 Fixing Z values and formulae |
1519441.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519441.cif |
| 143358 | 2015-07-10 | cif/ Updating files of 1519440, 1519441 Original log message: Adding full bibliography for 1519440--1519441.cif. |
1519441.cif |
| 135807 | 2015-05-09 | cif/ Adding structures of 1519440, 1519441 via cif-deposit CGI script. |
1519441.cif |
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Users of the data should acknowledge the original authors of the
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